2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

C37H33N3O6 — CID 20601999

IUPAC2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C37H33N3O6/c41-35(40-34-6-2-1-5-33(34)37(43)44)20-24-7-13-29(14-8-24)45-31-15-9-26-22-32(16-10-25(26)21-31)46-30-17-11-28(12-18-30)39-36(42)27-4-3-19-38-23-27/h1-10,13-16,19,21-23,28,30H,11-12,17-18,20H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeyXPEAKDBIEKNWBN-UHFFFAOYSA-N
MW615.69 g/mol
LogP7.03
Rot. Bonds10

About 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (PubChem CID 20601999) has the molecular formula C37H33N3O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
PubChem CID20601999
Molecular FormulaC37H33N3O6
Molecular Weight615.69 g/mol
Exact Mass615.24
IUPAC Name2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C37H33N3O6/c41-35(40-34-6-2-1-5-33(34)37(43)44)20-24-7-13-29(14-8-24)45-31-15-9-26-22-32(16-10-25(26)21-31)46-30-17-11-28(12-18-30)39-36(42)27-4-3-19-38-23-27/h1-10,13-16,19,21-23,28,30H,11-12,17-18,20H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeyXPEAKDBIEKNWBN-UHFFFAOYSA-N
XLogP7.03
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-pyridylmethyl N-[2-[[(1S,2S,3R,4S)-1-benzyl-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471258
2-pyridylmethyl N-[2-[[(1S,2S,3R,4S)-1-benzyl-2,3-dihydroxy-4-[(3-hydroxy-2-methyl-benzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471259
{2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3-hydroxy-2-methyl-benzoylamino)-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 471265
2-pyridylmethyl N-[2-[[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471252
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
{2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4-(3-hydroxy-2-methyl-benzoylamino)-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 471256
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471263
3-[((7S)-7-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]benzoic Acid
CID 24950240
3-[(6-Phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 90253472
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471255
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (CID 20601999) is 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The InChIKey is XPEAKDBIEKNWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O6/c41-35(40-34-6-2-1-5-33(34)37(43)44)20-24-7-13-29(14-8-24)45-31-15-9-26-22-32(16-10-25(26)21-31)46-30-17-11-28(12-18-30)39-36(42)27-4-3-19-38-23-27/h1-10,13-16,19,21-23,28,30H,11-12,17-18,20H2,(H,39,42)(H,40,41)(H,43,44).
What are the key properties of 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid has a molecular weight of 615.69 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).